| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3924676
Max Phase: Preclinical
Molecular Formula: C16H24N2OS
Molecular Weight: 292.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSCCNCCNC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C16H24N2OS/c1-2-13-20-14-12-17-10-11-18-16(19)9-8-15-6-4-3-5-7-15/h3-9,17H,2,10-14H2,1H3,(H,18,19)/b9-8+
Standard InChI Key: UBEVHISYPCOBAY-CMDGGOBGSA-N
Associated Targets(non-human)
Shiga toxin subunit A 82 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 292.45 | Molecular Weight (Monoisotopic): 292.1609 | AlogP: 2.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 41.13 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 2.76 | CX LogD: 0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -0.66 |
References
| 1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK.. (2016) In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin., 59 (23): [PMID:27933947] [10.1021/acs.jmedchem.6b01517] |
Source
Source(1):